2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol

C29H33F3N2O3S — CID 144676448

About 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol

2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144676448) has the molecular formula C29H33F3N2O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144676448
• Molecular Formula: C29H33F3N2O3S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CSN1Cc2c(C(F)(F)F)ccnc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C25H23F3N2O2S.C4H10O/c1-13-5-7-16(8-6-13)21-15(3)22-23-18(19(9-10-29-23)25(26,27)28)12-30(33-4)24(22)14(2)17(21)11-20(31)32;1-4(2,3)5/h5-10H,11-12H2,1-4H3,(H,31,32);5H,1-3H3
• InChIKey: CLIFNKDCEWVZRC-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 73.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol (CID 144676448) is 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CSN1Cc2c(C(F)(F)F)ccnc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is CLIFNKDCEWVZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2S.C4H10O/c1-13-5-7-16(8-6-13)21-15(3)22-23-18(19(9-10-29-23)25(26,27)28)12-30(33-4)24(22)14(2)17(21)11-20(31)32;1-4(2,3)5/h5-10H,11-12H2,1-4H3,(H,31,32);5H,1-3H3.

What are the key properties of 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol?

2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 546.66 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144676448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).